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Compound Detail

CHEMBL2282148

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Cc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2282148
Phase Preclinical
Structure Type MOL
InChI Key KBRLAQKXYNXIGJ-IZZDOVSWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
3.47
ALogP
2
HBA
1
HBD
43.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15NO
MW 237.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.21

Activity Summary

IC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.34 6.34 460.0 1
HCT-116
CHEMBL394
 IC50 4.81 4.81 15350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 460.0 nM 6.34 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay -
HCT-116 IC50 = 15350.0 nM 4.81 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00371C PBMC 3
- 10.1007/s00044-013-0564-x PBMC 2
- 10.1039/C4MD00371C HCT-116 2
- 10.1039/C4MD00371C OVCAR-8 2
- 10.1007/s00044-013-0564-x Whole blood 1
- 10.1039/C4MD00371C HL-60 1
- 10.1039/C4MD00371C SF-295 1

Data from ChEMBL 36 via Core Engine